GENERAL INFO

Title: 000140861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 O 1 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.902810099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6593 -0.8977 3.8602 4.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8027 -64.0291 -76.0815 0.4183 -1.1457 4.4731

JOB |

Energies

Energy Value Units
SCF Done: -762.902768001 Eh
Zero-point correction 0.208679 Eh
Thermal correction to Energy 0.222828 Eh
Thermal correction to Enthalpy 0.223772 Eh
Thermal correction to Gibbs Free Energy 0.168659 Eh
Sum of electronic and zero-point Energies -762.694089 Eh
Sum of electronic and thermal Energies -762.679940 Eh
Sum of electronic and thermal Enthalpies -762.678996 Eh
Sum of electronic and thermal Free Energies -762.734109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3745 -1.0612 -3.8569 4.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2801 -64.2799 -76.2164 -0.7294 0.3857 -4.1458

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